3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane

C22H29F2N5O2 — CID 161280002

IUPAC3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane
SMILESC.CC(C)C(=O)N1CCC(N(C)C(=O)Nc2cnc(-c3cc(F)cc(F)c3)cn2)CC1
InChIInChI=1S/C21H25F2N5O2.CH4/c1-13(2)20(29)28-6-4-17(5-7-28)27(3)21(30)26-19-12-24-18(11-25-19)14-8-15(22)10-16(23)9-14;/h8-13,17H,4-7H2,1-3H3,(H,25,26,30);1H4
InChIKeyVEYMVMKLLMAATE-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.17
Rot. Bonds4

About 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane

3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane (PubChem CID 161280002) has the molecular formula C22H29F2N5O2 and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane.

Molecular Properties

Compound Name3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane
PubChem CID161280002
Molecular FormulaC22H29F2N5O2
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC Name3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane
SMILESC.CC(C)C(=O)N1CCC(N(C)C(=O)Nc2cnc(-c3cc(F)cc(F)c3)cn2)CC1
InChIInChI=1S/C21H25F2N5O2.CH4/c1-13(2)20(29)28-6-4-17(5-7-28)27(3)21(30)26-19-12-24-18(11-25-19)14-8-15(22)10-16(23)9-14;/h8-13,17H,4-7H2,1-3H3,(H,25,26,30);1H4
InChIKeyVEYMVMKLLMAATE-UHFFFAOYSA-N
XLogP4.17
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane?
The IUPAC name of 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane (CID 161280002) is 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane.
What is the SMILES notation for 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane?
The canonical SMILES for 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane is C.CC(C)C(=O)N1CCC(N(C)C(=O)Nc2cnc(-c3cc(F)cc(F)c3)cn2)CC1.
What is the InChIKey of 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane?
The InChIKey is VEYMVMKLLMAATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2.CH4/c1-13(2)20(29)28-6-4-17(5-7-28)27(3)21(30)26-19-12-24-18(11-25-19)14-8-15(22)10-16(23)9-14;/h8-13,17H,4-7H2,1-3H3,(H,25,26,30);1H4.
What are the key properties of 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane?
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane has a molecular weight of 433.50 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane is sourced from PubChem (CID 161280002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).